4,6-dichloro-5-ethyl-2-(methanesulfonylmethyl)pyrimidine

• ChemBase ID: 284614
• Molecular Formular: C8H10Cl2N2O2S
• Molecular Mass: 269.1482
• Monoisotopic Mass: 267.98400393
• SMILES: n1c(nc(c(c1Cl)CC)Cl)CS(=O)(=O)C
• Canonical SMILES: CCc1c(Cl)nc(nc1Cl)CS(=O)(=O)C
• InChI: InChI=1S/C8H10Cl2N2O2S/c1-3-5-7(9)11-6(12-8(5)10)4-15(2,13)14/h3-4H2,1-2H3
• InChIKey: PRTKMUYWFJYYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-ethyl-2-(methanesulfonylmethyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-ethyl-2-(methanesulfonylmethyl)pyrimidine
• Synonyms: 4,6-dichloro-5-ethyl-2-(methanesulfonylmethyl)pyrimidine

Database IDs

• MDL Number: MFCD18844108
• PubChem SID: 180670145
• PubChem CID: 54596081

CALCULATED PROPERTIES

• Acid pKa: 16.186638
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0792212
• LogD (pH = 7.4): 2.0792212
• Log P: 2.0792212
• Molar Refractivity: 62.446 cm^3
• Polarizability: 24.056076 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%